FMO DATABASE

FMODB ID: G7GN1

Calculation Name: 1J1D-B-Xray549

Preferred Name: Troponin, cardiac muscle

Target Type: PROTEIN COMPLEX

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1D

Chain ID: B

ChEMBL ID: CHEMBL2095202

UniProt ID: P63316

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-370735.807537
FMO2-HF: Nuclear repulsion	341048.566257
FMO2-HF: Total energy	-29687.24128
FMO2-MP2: Total energy	-29776.195729

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:202:GLN)

Summations of interaction energy for fragment #1(B:202:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
33.719	42.423	16.045	-10.557	-14.19	0.038

Interaction energy analysis for fragmet #1(B:202:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.949

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	204	GLU	-1	-0.716	-0.863	2.835	-48.366	-45.755	0.267	-1.341	-1.537	-0.010
4	B	205	ARG	1	0.985	0.990	5.156	32.239	32.375	-0.001	-0.004	-0.131	0.000
5	B	206	GLU	-1	-0.820	-0.896	2.377	-75.545	-71.231	1.605	-2.547	-3.372	-0.026
6	B	207	LYS	1	0.805	0.904	2.517	37.321	40.779	2.517	-1.936	-4.038	0.008
7	B	208	LYS	1	1.005	1.013	3.647	26.918	26.820	0.100	0.372	-0.373	0.001
9	B	210	LYS	1	0.893	0.938	1.810	13.094	11.276	11.558	-5.100	-4.641	0.065
10	B	211	ILE	0	0.024	0.013	5.093	2.368	2.469	-0.001	-0.001	-0.098	0.000
8	B	209	LYS	1	0.974	0.983	5.850	31.018	31.018	0.000	0.000	0.000	0.000
11	B	212	LEU	0	0.009	-0.006	7.683	1.665	1.665	0.000	0.000	0.000	0.000
12	B	213	ALA	0	-0.073	-0.035	8.217	1.494	1.494	0.000	0.000	0.000	0.000
13	B	214	GLU	-1	-0.867	-0.936	8.591	-17.418	-17.418	0.000	0.000	0.000	0.000
14	B	215	ARG	1	0.961	0.969	10.440	16.451	16.451	0.000	0.000	0.000	0.000
15	B	216	ARG	1	0.949	0.971	12.667	17.656	17.656	0.000	0.000	0.000	0.000
16	B	217	LYS	1	0.925	0.985	11.177	18.401	18.401	0.000	0.000	0.000	0.000
17	B	218	VAL	0	0.040	0.019	13.933	0.560	0.560	0.000	0.000	0.000	0.000
18	B	219	LEU	0	-0.064	-0.043	16.510	0.537	0.537	0.000	0.000	0.000	0.000
19	B	220	ALA	0	-0.051	-0.014	18.638	0.523	0.523	0.000	0.000	0.000	0.000
20	B	221	ILE	0	-0.016	-0.015	17.639	0.361	0.361	0.000	0.000	0.000	0.000
21	B	222	ASP	-1	-0.846	-0.933	17.570	-13.245	-13.245	0.000	0.000	0.000	0.000
22	B	223	HIS	0	-0.053	-0.019	20.823	0.178	0.178	0.000	0.000	0.000	0.000
23	B	224	LEU	0	-0.064	-0.007	23.992	0.411	0.411	0.000	0.000	0.000	0.000
24	B	225	ASN	0	0.048	0.025	25.939	-0.127	-0.127	0.000	0.000	0.000	0.000
25	B	226	GLU	-1	-0.811	-0.916	27.972	-9.172	-9.172	0.000	0.000	0.000	0.000
26	B	227	ASP	-1	-0.920	-0.958	29.013	-8.335	-8.335	0.000	0.000	0.000	0.000
27	B	228	GLN	0	0.069	0.018	28.445	-0.176	-0.176	0.000	0.000	0.000	0.000
28	B	229	LEU	0	-0.015	0.013	22.575	-0.219	-0.219	0.000	0.000	0.000	0.000
29	B	230	ARG	1	0.869	0.914	26.246	8.479	8.479	0.000	0.000	0.000	0.000
30	B	231	GLU	-1	-0.971	-0.965	28.760	-8.444	-8.444	0.000	0.000	0.000	0.000
31	B	232	LYS	1	0.880	0.927	22.664	10.862	10.862	0.000	0.000	0.000	0.000
32	B	233	ALA	0	-0.008	-0.012	24.488	-0.245	-0.245	0.000	0.000	0.000	0.000
33	B	234	LYS	1	0.907	0.947	25.531	8.672	8.672	0.000	0.000	0.000	0.000
34	B	235	GLU	-1	-0.816	-0.885	25.958	-10.155	-10.155	0.000	0.000	0.000	0.000
35	B	236	LEU	0	-0.027	-0.010	20.722	-0.200	-0.200	0.000	0.000	0.000	0.000
36	B	237	TRP	0	-0.013	0.000	24.270	-0.146	-0.146	0.000	0.000	0.000	0.000
37	B	238	GLN	0	-0.004	-0.012	26.214	0.072	0.072	0.000	0.000	0.000	0.000
38	B	239	THR	0	-0.021	-0.023	24.087	0.063	0.063	0.000	0.000	0.000	0.000
39	B	240	ILE	0	-0.041	-0.021	21.378	-0.135	-0.135	0.000	0.000	0.000	0.000
40	B	241	TYR	0	-0.004	0.003	25.052	0.047	0.047	0.000	0.000	0.000	0.000
41	B	242	ASN	0	0.016	0.004	28.725	0.144	0.144	0.000	0.000	0.000	0.000
42	B	243	LEU	0	0.030	0.012	23.360	0.013	0.013	0.000	0.000	0.000	0.000
43	B	244	GLU	-1	-0.871	-0.914	25.312	-11.252	-11.252	0.000	0.000	0.000	0.000
44	B	245	ALA	0	0.009	0.008	27.903	0.127	0.127	0.000	0.000	0.000	0.000
45	B	246	GLU	-1	-0.896	-0.947	29.382	-9.460	-9.460	0.000	0.000	0.000	0.000
46	B	247	LYS	1	0.765	0.866	24.047	11.512	11.512	0.000	0.000	0.000	0.000
47	B	248	PHE	0	0.004	0.005	29.146	0.067	0.067	0.000	0.000	0.000	0.000
48	B	249	ASP	-1	-0.856	-0.930	32.256	-8.175	-8.175	0.000	0.000	0.000	0.000
49	B	250	LEU	0	-0.060	-0.036	29.723	0.163	0.163	0.000	0.000	0.000	0.000
50	B	251	GLN	0	-0.048	-0.026	28.433	0.191	0.191	0.000	0.000	0.000	0.000
51	B	252	GLU	-1	-0.781	-0.874	32.801	-8.060	-8.060	0.000	0.000	0.000	0.000
52	B	253	LYS	1	0.971	0.989	35.990	7.914	7.914	0.000	0.000	0.000	0.000
53	B	254	PHE	0	0.007	0.001	31.724	0.098	0.098	0.000	0.000	0.000	0.000
54	B	255	LYS	1	0.773	0.864	35.315	8.230	8.230	0.000	0.000	0.000	0.000
55	B	256	GLN	0	-0.038	-0.017	37.730	0.116	0.116	0.000	0.000	0.000	0.000
56	B	257	GLN	0	0.029	0.007	35.894	-0.016	-0.016	0.000	0.000	0.000	0.000
57	B	258	LYS	1	0.916	0.963	33.758	9.119	9.119	0.000	0.000	0.000	0.000
58	B	259	TYR	0	0.009	0.017	39.287	0.094	0.094	0.000	0.000	0.000	0.000
59	B	260	GLU	-1	-0.872	-0.937	42.487	-7.122	-7.122	0.000	0.000	0.000	0.000
60	B	261	ILE	0	-0.025	-0.022	38.451	0.100	0.100	0.000	0.000	0.000	0.000
61	B	262	ASN	0	-0.020	-0.018	42.501	0.035	0.035	0.000	0.000	0.000	0.000
62	B	263	VAL	0	0.019	0.008	44.196	0.135	0.135	0.000	0.000	0.000	0.000
63	B	264	LEU	0	-0.029	-0.029	44.382	0.159	0.159	0.000	0.000	0.000	0.000
64	B	265	ARG	1	0.894	0.965	40.248	7.600	7.600	0.000	0.000	0.000	0.000
65	B	266	ASN	0	0.052	0.024	46.519	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	267	ARG	1	0.934	0.963	50.003	6.251	6.251	0.000	0.000	0.000	0.000
67	B	268	ILE	0	-0.036	-0.006	46.816	0.049	0.049	0.000	0.000	0.000	0.000
68	B	269	ASN	0	-0.060	-0.021	48.369	-0.070	-0.070	0.000	0.000	0.000	0.000
69	B	270	ASP	-1	-0.961	-0.977	51.515	-5.970	-5.970	0.000	0.000	0.000	0.000
70	B	271	ASN	-1	-1.005	-0.988	54.451	-5.727	-5.727	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:202:GLN)